(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron

C12H21FeN3O6 — CID 66892050

IUPAC(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron
SMILESN[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/t7-,8-,9-;/m0./s1
InChIKeyRLUXOBDAWCBWAZ-YWUTZLAHSA-N
MW359.16 g/mol
LogP-1.62
Rot. Bonds10

About (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron

(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron (PubChem CID 66892050) has the molecular formula C12H21FeN3O6 and a molecular weight of 359.16 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron
PubChem CID66892050
Molecular FormulaC12H21FeN3O6
Molecular Weight359.16 g/mol
Exact Mass359.08
IUPAC Name(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron
SMILESN[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/t7-,8-,9-;/m0./s1
InChIKeyRLUXOBDAWCBWAZ-YWUTZLAHSA-N
XLogP-1.62
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron?
The IUPAC name of (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron (CID 66892050) is (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron.
What is the SMILES notation for (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron?
The canonical SMILES for (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron is N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O.[Fe].
What is the InChIKey of (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron?
The InChIKey is RLUXOBDAWCBWAZ-YWUTZLAHSA-N. The full InChI is InChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/t7-,8-,9-;/m0./s1.
What are the key properties of (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron?
(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron has a molecular weight of 359.16 g/mol, XLogP of -1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron is sourced from PubChem (CID 66892050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).